Calculation of Complex Chemical Equilibrium Using Optimization Package Ipopt

Year 2023, Volume: 26 Issue: 4, 77 - 83, 01.12.2023

Gleb Belov , N. M. Aristova

https://doi.org/10.5541/ijot.1317496

Abstract

An approach to the calculation of complex chemical equilibrium using the open-source optimization package Ipopt and the open-source package JuMP is proposed. The code of two procedures written in the open-source Julia programming language for calculating the equilibrium composition and properties of multicomponent heterogeneous thermodynamic systems is presented. The results of the test calculations showed a good performance of the code and a relatively high speed of calculations. Due to the compactness and simplicity of the code, it can be easily integrated into other applications, or used in combination with more complex models.

Keywords

chemical equilibrium, thermodynamics, Julia, JuMP

Supporting Institution

Ministry of Science and Higher Education of the Russian Federation

Project Number

State Assignment No. 075-01056-22-00

Thanks

The authors are grateful to Dr. Igor Morozov for his help in preparing the manuscript

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